Metabolite M5, Pentoxifylline C-4 carboxylic acid
- Name
- M5, Pentoxifylline C-4 carboxylic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- B88HVM1NMZ
- CAS number
- Not Available
- Weight
- Average: 266.257
Monoisotopic: 266.101504947 - Chemical Formula
- C11H14N4O4
- InChI Key
- WKASGTGXOGALBG-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
- IUPAC Name
- 4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)butanoic acid
- SMILES
- CN1C=NC2=C1C(=O)N(CCCC(O)=O)C(=O)N2C
- Reactions
- Pentoxifylline M5, Pentoxifylline C-4 carboxylic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.4974468 predictedDarkChem Lite v0.1.0 [M-H]- 150.1222 predictedDeepCCS 1.0 (2019) [M+H]+ 167.0225468 predictedDarkChem Lite v0.1.0 [M+H]+ 152.4802 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.8040468 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.28795 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 133451
- BindingDB
- 50048936
- ChEMBL
- CHEMBL1343
- ZINC
- ZINC000005116754
- PharmGKB
- PA450864
- Predicted Properties
Property Value Source logP -0.54 Chemaxon pKa (Strongest Acidic) 3.74 Chemaxon pKa (Strongest Basic) -1.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 95.74 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 65.37 m3·mol-1 Chemaxon Polarizability 26.04 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon